Geometric, stability, and electronic properties of gold-doped Pd clusters (Pd n Au, n = 3~20)
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The structure, stability, and electronic properties of Pd n Au (n = 3~20) clusters are studied by density functional theory. The results show that the clusters studied here prefer three-dimensional structures even with very small atom number. It is found that the binding energies of Pd n Au clusters are higher than the corresponding pure Pd n clusters with the same atom number. Most Pd n Au clusters studied here are magnetic with magnetic moments ranging from 1.0 to 7.0 μ B. The dissociation energies of Pd atoms are lower than the doped gold atom, that is the doped Au atom will increase the mother clusters stability and activity.
KeywordsNanoclusters Geometric structures Binding energy DFT
This work is supported by Science and Technology Commission of Shanghai Municipality (No. 14ZR1431100) and the National Natural Science Foundation of China (No. 61404085).
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Conflict of interest
The authors declare that they have no conflict of interest.
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